Isopimpinellin
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Basic Info
| FADB-China ID | C0249 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Isopimpinellin |
| Molecular Chinese Name | 异茴芹内酯 |
| 2D Structure | |
| CAS Number | 482-27-9 |
| PubChem CID | 68079 |
| Formula | C13H10O5 |
| IUPAC Name | 4,9-dimethoxyfuro[3,2-g]chromen-7-one |
| InChI Key | DFMAXQKDIGCMTL-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 |
| Canonical SMILES | COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC |
| Isomeric SMILES | COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
482-27-9
5,8-Dimethoxypsoralen
5,8-Dimethoxypsoralene
4,9-Dimethoxy-furo[3,2-g]chromen-7-one
4,9-dimethoxypsoralen
7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-
UNII-20GCF755G6
CCRIS 4347
Isopimpinellin
4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.21 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 366 |
| Monoisotopic Mass | 246.05282342 |
| Exact Mass | 246.05282342 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9030 |
| Human Intestinal Absorption | HIA+ | 0.9896 |
| Caco-2 Permeability | Caco2+ | 0.6297 |
| P-glycoprotein Substrate | Non-substrate | 0.5520 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5442 |
| Inhibitor | 0.5393 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8358 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6440 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8247 |
| CYP450 2D6 Substrate | Non-substrate | 0.9091 |
| CYP450 3A4 Substrate | Non-substrate | 0.5773 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9237 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7521 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.9047 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9101 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7960 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7534 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9676 |
| Non-inhibitor | 0.9569 | |
| AMES Toxicity | AMES toxic | 0.7091 |
| Carcinogens | Non-carcinogens | 0.9472 |
| Fish Toxicity | High FHMT | 0.9360 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9782 |
| Honey Bee Toxicity | High HBT | 0.8451 |
| Biodegradation | Not ready biodegradable | 0.7842 |
| Acute Oral Toxicity | III | 0.5132 |
| Carcinogenicity (Three-class) | Warning | 0.4385 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.4826 | LogS |
| Caco-2 Permeability | 0.9229 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6989 | LD50, mol/kg |
| Fish Toxicity | -0.1607 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5661 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0092 |
| Food Image |  |
| Food Name | Drinks |
| Food Chinese Name | 饮料 |
| Food Type | Processed food |
| References | None |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Phellopterin |
ToxinDB, T3DB |
Link |
||
Khellin |
ToxCast & Tox21 Chemicals |
Link |
References
| Title | DOI/PubMed/ISSN |
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